2-{2-[(3,4,8-trimethyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}hexanoic acid

• ChemBase编号: 199077
• 分子式: C21H27NO6
• 平均质量: 389.44218
• 单一同位素质量: 389.18383759
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC(C(=O)NC(C(=O)O)CCCC)C)C)C
• Canonical SMILES: CCCCC(C(=O)O)NC(=O)C(Oc1ccc2c(c1C)oc(=O)c(c2C)C)C
• InChI: InChI=1S/C21H27NO6/c1-6-7-8-16(20(24)25)22-19(23)14(5)27-17-10-9-15-11(2)12(3)21(26)28-18(15)13(17)4/h9-10,14,16H,6-8H2,1-5H3,(H,22,23)(H,24,25)
• InChIKey: UIAFHEIBYFAFLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(3,4,8-trimethyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}hexanoic acid
• IUPAC传统名: 2-{2-[(3,4,8-trimethyl-2-oxochromen-7-yl)oxy]propanamido}hexanoic acid

登记号

• PubChem SID: 164254987
• PubChem CID: 3763054

理论计算性质

• Acid pKa: 3.6106162
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8708274
• LogD (pH = 7.4): 0.41663712
• Log P: 3.755943
• 摩尔折射率: 103.294 cm^3
• 极化性: 40.161476 Å^3
• 极化表面积: 101.93 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds